thiobencarb_CONF18_octanol

Title:	thiobencarb_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365739
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
thiobencarb_CONF18_octanol
Cl	4.703587	-1.601357	-0.467604
S	-1.308256	1.422228	1.088840
O	-1.929611	0.942872	-1.433886
N	-3.280227	-0.049081	0.084102
C	-4.061234	-0.678352	-0.978490
C	-3.571620	-0.407622	1.465702
C	-2.233343	0.710613	-0.277997
C	-3.423890	-1.924860	-1.568299
C	-2.817408	-1.627332	1.966799
C	0.083680	2.189514	0.202504
C	1.237034	1.251873	0.014876
C	1.367822	0.479593	-1.135825
C	2.203352	1.128220	1.009490
C	2.429533	-0.398992	-1.290434
C	3.272166	0.257213	0.870628
C	3.373057	-0.505226	-0.281936
H	-5.034231	-0.923686	-0.553544
H	-4.243243	0.054987	-1.763948
H	-3.381523	0.448778	2.114728
H	-4.645870	-0.582275	1.531001
H	-4.058481	-2.315979	-2.364765
H	-2.445974	-1.715557	-1.999537
H	-3.307777	-2.711726	-0.824255
H	-3.050310	-1.796600	3.018853
H	-3.097085	-2.527103	1.419315
H	-1.738730	-1.496192	1.881400
H	0.373588	3.034520	0.828641
H	-0.279732	2.593525	-0.740944
H	0.637189	0.559147	-1.929151
H	2.126637	1.723597	1.911371
H	2.517051	-0.990641	-2.191667
H	4.016008	0.179426	1.651954

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.733864
S2	C10	1.819837
S2	C7	1.797338
O3	C7	1.217488
N4	C5	1.461183
N4	C6	1.456805
N4	C7	1.343211
C5	H18	1.089889
C5	H17	1.089721
C5	C8	1.519166
C6	H19	1.091234
C6	H20	1.090312
C6	C9	1.519087
C8	H23	1.089147
C8	H21	1.090889
C8	H22	1.089079
C9	H26	1.089971
C9	H24	1.090739
C9	H25	1.089746
C10	H27	1.090930
C10	C11	1.498199
C10	H28	1.088755
C11	C13	1.392235
C11	C12	1.391989
C12	H29	1.081443
C12	C14	1.386739
C13	H30	1.083397
C13	C15	1.385749
C14	H31	1.081632
C14	C16	1.385132
C15	C16	1.385603
C15	H32	1.081583

Solvation input


CPCM Dielectric	-0.01862927Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.39936127	Eh
Nuclear Repulsion	1310.31075629	Eh
Electronic Energy	-2765.71011756	Eh
One Electron Energy	-4599.64441111	Eh
Two Electron Energy	1833.93429354	Eh
Potential Energy	-2906.73709152	Eh
Kinetic Energy	1451.33773025	Eh
Virial Ratio	2.00279854
Dispersion correction	-0.014245679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.16359	28.68646	-1.47714
y	-4.07161	3.90308	-0.16854
z	2.51934	-1.41639	1.10294
μ [Debye]			4.70529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39936127	Eh
Final Single Point Energy	-1455.41360695
CPCM Dielectric	-0.01862927	Eh
Nuclear Repulsion	1310.31075629	Eh
Dispersion correction	-0.014245679	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License